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Title:Observation Of The c6h7 Radical In An Argon Matrix Using Matrix Isolation Infrared Spectroscopy
Author(s):Amicangelo, Jay C.
Contributor(s):Orwat, Nicole; Su, Yen Jui; Oslosky, Jacob; Totleben, Lia
Subject(s):Mini-symposium: Spectroscopy with Undergraduates
Abstract:The cyclohexadienyl radical (\chem{C_6H_7}) was observed in a low temperature argon matrix with matrix isolation infrared spectroscopy. The \chem{C_6H_7} radical was produced from the reaction of H atoms with benzene (\chem{C_6H_6}) in the argon matrices. The H atoms were produced by either vacuum ultraviolet (VUV) photolysis or direct microwave discharge of \chem{H_2S} in argon and co-deposited with \chem{C_6H_6} in the argon matrices. The most intense peak of the \chem{C_6H_7} radical was observed at 621.0 \wn, with several other weaker peaks observed at 512.0, 865.9, 910.9, 961.2, 973.7, 1290.3, 1390.2, 1394.9, 1425.9, 2758.7, and 2781.3 \wn. The yield of the \chem{C_6H_7} radical was found be approximately 40 percent larger for the direct microwave discharge experiments as compared to the VUV photolysis experiments. The identification and assignment of the \chem{C_6H_7} radical peaks was accomplished by comparisons to co-deposition spectra without VUV photolysis or direct discharge, the \chem{H_2S} and \chem{C_6H_6} monomer spectra with and without VUV photolysis/direct discharge, filtered (400 - 900 nm) and unfiltered Hg-Xe lamp photolysis, and 35 K annealing. Experiments were also performed in which H atoms were reacted with \chem{C_6D_6} producing the \chem{C_6D_6H} radical, with peaks observed at 460.0, 747.8, 830.0, 1237.5, 1245.5, 1246.7, and 2792.0/2796.8 \wn. Quantum chemistry calculations for the \chem{C_6H_7} radical were performed at the DFT and MP2 levels of theory with the aug-cc-PVTZ basis set to obtain the theoretical infrared spectrum to support the assignments. The peaks of the \chem{C_6H_7} radical observed in argon matrices are in good agreement with the values reported in xenon matrices\footnote{V.~I.~Feldman, F.~F.~Sukhov, E.~A.~Logacheva, A.~Y.~Orlov, I.~V.~Tyulpina, and D.~A.~Tyurin, Chem.~Phys.~Lett.~\underline{437}, 207 (2007)} and $para$-hydrogen matrices\footnote{M.~Bahou, Y.~J.~Wu, and Y.~P.~Lee, J.~Chem.~Phys.~\underline{136}, 154304 (2012)}.
Issue Date:2021-06-25
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Date Available in IDEALS:2021-09-24

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